Mechanical, thermal and electronic properties of CoxBy alloys: a first-principles study

CoxBy alloy with high hardness and high melting point has wide range of applications in many fields because of its stable chemical property, high strength, and good thermal stability. In this work, the thermodynamic and electrical properties of five CoxBy alloys (CoB, Co2B, Co3B, Co23B6 and Co5B16), were studied and compared based on a first-principles approach. The elastic constant and related mechanical property of the binary alloys were calculated by using the energy-strain method, and the thermodynamic properties such as the Debye temperature (ΘD) and the coefficient of thermal expansion (α) within a finite temperature were calculated based on the quasi-simple harmonic Debye model. By comparing the mechanical parameters of the binary alloys, it is found that the comprehensive mechanical property of the CoB alloy is the best among the studied alloys; the state density mapping indicates that all five CoxB y alloys have good metallicity and electrical conductivity, and have some potential applications in the field of electrode materials. In Co3B and Co23B6 alloys, there is a resonance peak between the d electron orbital of Co atom and the p electron orbital of B atom, indicating that there is a significant chemical bond between Co—B.The study complements the gap of thermomechanical property parameters of CoxBy binary alloys and provides a theoretical reference for the design and application of Co based or Co—B binary alloy materials.